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Cd2Pb2F7

Alexandria ALEX

Alex-ID: agm003318052 · Space group: Cmmm (#65)

Basic Information

Formula
Cd2Pb2F7
Alex-ID
agm003318052
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.42
ų
Cell a
5.6757
Å
Cell b
5.8222
Å
Cell c
5.6757
Å
α angle
90.00
°
β angle
96.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Pb2F7
Cd
2.00 · 18.2%
Pb
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-2.3608
eV/atom
Corrected total energy
-45.1763
eV
Raw total energy
-45.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

PbF2 Cd CdF2

Computed at

2022-01-22 08:25:05.651658

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003318052).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003318052
data_agm003318052
_cell_length_a     5.67566
_cell_length_b     5.82215
_cell_length_c     5.67566
_cell_angle_alpha  90.00008
_cell_angle_beta   96.30081
_cell_angle_gamma  89.99992
_cell_volume       186.41689
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.72970 0.99999 0.27030 1.00000
  Cd2 Cd 0.27030 0.00001 0.72970 1.00000
  Pb1 Pb 0.76416 0.50000 0.76416 1.00000
  Pb2 Pb 0.23584 0.50000 0.23584 1.00000
  F1 F 0.99998 0.25033 0.49999 1.00000
  F2 F 0.49999 0.74967 0.99998 1.00000
  F3 F 0.00002 0.74967 0.50001 1.00000
  F4 F 0.50001 0.25033 0.00002 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
  F6 F 0.50002 0.75644 0.49998 1.00000
  F7 F 0.49998 0.24356 0.50002 1.00000
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